USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 546 GLN : amide:sc= -7.99! C(o=-12!,f=-18!) USER MOD Set 1.2: A 551 GLN :FLIP amide:sc= -3.91 F(o=-16!,f=-12) USER MOD Set 2.1: A 530 MET CE :methyl -164:sc= -3.91! (180deg=0) USER MOD Set 2.2: A 535 HIS : no HE2:sc= -10.8! C(o=-15!,f=-22!) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0 USER MOD Single : A 533 GLN :FLIP amide:sc= -0.416 F(o=-5.2!,f=-0.42) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -142:sc= -4.15! (180deg=-4.64!) USER MOD Single : A 543 GLN :FLIP amide:sc= -1.59 F(o=-4.3!,f=-1.6) USER MOD Single : A 548 THR OG1 : rot 76:sc= 0.833 USER MOD Single : A 554 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN : amide:sc= -0.351 K(o=-0.35,f=-2.7!) USER MOD Single : A 561 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 567 LYS NZ :NH3+ -179:sc= -0.133 (180deg=-0.134) USER MOD Single : A 569 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 571 GLN :FLIP amide:sc= -0.107 F(o=-0.66,f=-0.11) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 4.961 -10.662 -6.377 1.00 0.00 N ATOM 19 CA MET A 530 3.880 -9.827 -6.870 1.00 0.00 C ATOM 20 C MET A 530 4.403 -8.778 -7.854 1.00 0.00 C ATOM 21 O MET A 530 5.441 -8.162 -7.616 1.00 0.00 O ATOM 22 CB MET A 530 3.197 -9.127 -5.693 1.00 0.00 C ATOM 23 CG MET A 530 3.977 -7.882 -5.267 1.00 0.00 C ATOM 24 SD MET A 530 5.572 -8.354 -4.619 1.00 0.00 S ATOM 25 CE MET A 530 5.259 -8.184 -2.870 1.00 0.00 C ATOM 0 HA MET A 530 3.164 -10.462 -7.391 1.00 0.00 H new ATOM 0 HB2 MET A 530 2.181 -8.846 -5.972 1.00 0.00 H new ATOM 0 HB3 MET A 530 3.118 -9.816 -4.852 1.00 0.00 H new ATOM 0 HG2 MET A 530 4.104 -7.213 -6.118 1.00 0.00 H new ATOM 0 HG3 MET A 530 3.416 -7.332 -4.511 1.00 0.00 H new ATOM 0 HE1 MET A 530 6.206 -8.161 -2.331 1.00 0.00 H new ATOM 0 HE2 MET A 530 4.714 -7.258 -2.686 1.00 0.00 H new ATOM 0 HE3 MET A 530 4.665 -9.029 -2.523 1.00 0.00 H new ATOM 35 N THR A 531 3.660 -8.607 -8.938 1.00 0.00 N ATOM 36 CA THR A 531 4.036 -7.644 -9.958 1.00 0.00 C ATOM 37 C THR A 531 4.486 -6.331 -9.313 1.00 0.00 C ATOM 38 O THR A 531 4.321 -6.139 -8.109 1.00 0.00 O ATOM 39 CB THR A 531 2.851 -7.477 -10.911 1.00 0.00 C ATOM 40 OG1 THR A 531 1.878 -6.781 -10.136 1.00 0.00 O ATOM 41 CG2 THR A 531 2.177 -8.810 -11.245 1.00 0.00 C ATOM 0 H THR A 531 2.800 -9.119 -9.132 1.00 0.00 H new ATOM 0 HA THR A 531 4.890 -7.995 -10.537 1.00 0.00 H new ATOM 0 HB THR A 531 3.189 -7.000 -11.831 1.00 0.00 H new ATOM 0 HG1 THR A 531 1.076 -6.629 -10.678 1.00 0.00 H new ATOM 0 HG21 THR A 531 1.343 -8.636 -11.924 1.00 0.00 H new ATOM 0 HG22 THR A 531 2.899 -9.474 -11.720 1.00 0.00 H new ATOM 0 HG23 THR A 531 1.809 -9.271 -10.329 1.00 0.00 H new ATOM 49 N PRO A 532 5.060 -5.439 -10.164 1.00 0.00 N ATOM 50 CA PRO A 532 5.535 -4.151 -9.689 1.00 0.00 C ATOM 51 C PRO A 532 4.366 -3.199 -9.426 1.00 0.00 C ATOM 52 O PRO A 532 4.497 -2.247 -8.659 1.00 0.00 O ATOM 53 CB PRO A 532 6.473 -3.652 -10.776 1.00 0.00 C ATOM 54 CG PRO A 532 6.132 -4.455 -12.021 1.00 0.00 C ATOM 55 CD PRO A 532 5.272 -5.633 -11.595 1.00 0.00 C ATOM 0 HA PRO A 532 6.055 -4.221 -8.734 1.00 0.00 H new ATOM 0 HB2 PRO A 532 6.337 -2.585 -10.950 1.00 0.00 H new ATOM 0 HB3 PRO A 532 7.515 -3.798 -10.490 1.00 0.00 H new ATOM 0 HG2 PRO A 532 5.599 -3.834 -12.741 1.00 0.00 H new ATOM 0 HG3 PRO A 532 7.041 -4.804 -12.511 1.00 0.00 H new ATOM 0 HD2 PRO A 532 4.326 -5.649 -12.137 1.00 0.00 H new ATOM 0 HD3 PRO A 532 5.771 -6.581 -11.796 1.00 0.00 H new ATOM 63 N GLN A 533 3.249 -3.490 -10.077 1.00 0.00 N ATOM 64 CA GLN A 533 2.058 -2.672 -9.922 1.00 0.00 C ATOM 65 C GLN A 533 1.443 -2.886 -8.538 1.00 0.00 C ATOM 66 O GLN A 533 0.964 -1.940 -7.915 1.00 0.00 O ATOM 67 CB GLN A 533 1.041 -2.971 -11.026 1.00 0.00 C ATOM 68 CG GLN A 533 -0.348 -2.457 -10.644 1.00 0.00 C ATOM 69 CD GLN A 533 -1.299 -3.618 -10.346 1.00 0.00 C ATOM 70 OE1 GLN A 533 -0.719 -4.650 -9.740 1.00 0.00 O flip ATOM 71 NE2 GLN A 533 -2.481 -3.579 -10.645 1.00 0.00 N flip ATOM 0 H GLN A 533 3.144 -4.281 -10.713 1.00 0.00 H new ATOM 0 HA GLN A 533 2.346 -1.625 -10.012 1.00 0.00 H new ATOM 0 HB2 GLN A 533 1.362 -2.505 -11.957 1.00 0.00 H new ATOM 0 HB3 GLN A 533 0.999 -4.045 -11.205 1.00 0.00 H new ATOM 0 HG2 GLN A 533 -0.273 -1.810 -9.770 1.00 0.00 H new ATOM 0 HG3 GLN A 533 -0.751 -1.851 -11.455 1.00 0.00 H new ATOM 0 HE21 GLN A 533 -2.863 -2.755 -11.109 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -3.088 -4.370 -10.431 1.00 0.00 H new ATOM 80 N ASP A 534 1.477 -4.135 -8.097 1.00 0.00 N ATOM 81 CA ASP A 534 0.929 -4.484 -6.797 1.00 0.00 C ATOM 82 C ASP A 534 1.692 -3.729 -5.707 1.00 0.00 C ATOM 83 O ASP A 534 1.100 -3.288 -4.723 1.00 0.00 O ATOM 84 CB ASP A 534 1.074 -5.983 -6.523 1.00 0.00 C ATOM 85 CG ASP A 534 0.122 -6.541 -5.464 1.00 0.00 C ATOM 86 OD1 ASP A 534 0.465 -6.414 -4.269 1.00 0.00 O ATOM 87 OD2 ASP A 534 -0.927 -7.083 -5.873 1.00 0.00 O ATOM 0 H ASP A 534 1.875 -4.917 -8.616 1.00 0.00 H new ATOM 0 HA ASP A 534 -0.128 -4.217 -6.794 1.00 0.00 H new ATOM 0 HB2 ASP A 534 0.914 -6.525 -7.455 1.00 0.00 H new ATOM 0 HB3 ASP A 534 2.099 -6.182 -6.210 1.00 0.00 H new ATOM 92 N HIS A 535 2.993 -3.602 -5.919 1.00 0.00 N ATOM 93 CA HIS A 535 3.843 -2.907 -4.967 1.00 0.00 C ATOM 94 C HIS A 535 3.621 -1.398 -5.086 1.00 0.00 C ATOM 95 O HIS A 535 3.689 -0.676 -4.093 1.00 0.00 O ATOM 96 CB HIS A 535 5.308 -3.308 -5.152 1.00 0.00 C ATOM 97 CG HIS A 535 5.813 -4.284 -4.117 1.00 0.00 C ATOM 98 ND1 HIS A 535 5.564 -4.137 -2.763 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.555 -5.420 -4.251 1.00 0.00 C ATOM 100 CE1 HIS A 535 6.135 -5.145 -2.121 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.750 -5.939 -3.044 1.00 0.00 N ATOM 0 H HIS A 535 3.480 -3.969 -6.737 1.00 0.00 H new ATOM 0 HA HIS A 535 3.573 -3.199 -3.952 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.431 -3.748 -6.142 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.926 -2.411 -5.122 1.00 0.00 H new ATOM 0 HD1 HIS A 535 5.031 -3.381 -2.333 1.00 0.00 H new ATOM 0 HD2 HIS A 535 6.922 -5.829 -5.181 1.00 0.00 H new ATOM 0 HE1 HIS A 535 6.117 -5.309 -1.054 1.00 0.00 H new ATOM 109 N GLU A 536 3.359 -0.966 -6.312 1.00 0.00 N ATOM 110 CA GLU A 536 3.127 0.444 -6.574 1.00 0.00 C ATOM 111 C GLU A 536 1.641 0.774 -6.423 1.00 0.00 C ATOM 112 O GLU A 536 1.201 1.859 -6.800 1.00 0.00 O ATOM 113 CB GLU A 536 3.637 0.834 -7.963 1.00 0.00 C ATOM 114 CG GLU A 536 5.128 1.171 -7.925 1.00 0.00 C ATOM 115 CD GLU A 536 5.541 1.975 -9.160 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.038 1.635 -10.252 1.00 0.00 O ATOM 117 OE2 GLU A 536 6.349 2.912 -8.982 1.00 0.00 O ATOM 0 H GLU A 536 3.302 -1.568 -7.134 1.00 0.00 H new ATOM 0 HA GLU A 536 3.685 1.027 -5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 536 3.463 0.015 -8.661 1.00 0.00 H new ATOM 0 HB3 GLU A 536 3.076 1.692 -8.333 1.00 0.00 H new ATOM 0 HG2 GLU A 536 5.353 1.741 -7.024 1.00 0.00 H new ATOM 0 HG3 GLU A 536 5.711 0.251 -7.874 1.00 0.00 H new ATOM 124 N LYS A 537 0.908 -0.182 -5.870 1.00 0.00 N ATOM 125 CA LYS A 537 -0.519 -0.006 -5.664 1.00 0.00 C ATOM 126 C LYS A 537 -0.747 1.018 -4.551 1.00 0.00 C ATOM 127 O LYS A 537 -1.808 1.638 -4.480 1.00 0.00 O ATOM 128 CB LYS A 537 -1.194 -1.355 -5.406 1.00 0.00 C ATOM 129 CG LYS A 537 -2.647 -1.167 -4.967 1.00 0.00 C ATOM 130 CD LYS A 537 -3.568 -2.162 -5.675 1.00 0.00 C ATOM 131 CE LYS A 537 -4.858 -2.377 -4.881 1.00 0.00 C ATOM 132 NZ LYS A 537 -6.035 -1.994 -5.692 1.00 0.00 N ATOM 0 H LYS A 537 1.276 -1.081 -5.558 1.00 0.00 H new ATOM 0 HA LYS A 537 -0.987 0.392 -6.564 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -1.160 -1.962 -6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -0.646 -1.899 -4.637 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -2.724 -1.299 -3.888 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -2.968 -0.149 -5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -3.808 -1.794 -6.673 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.052 -3.114 -5.802 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -4.939 -3.422 -4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -4.832 -1.786 -3.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -6.902 -2.146 -5.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -5.964 -0.990 -5.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -6.067 -2.576 -6.553 1.00 0.00 H new ATOM 146 N ALA A 538 0.265 1.165 -3.709 1.00 0.00 N ATOM 147 CA ALA A 538 0.188 2.103 -2.602 1.00 0.00 C ATOM 148 C ALA A 538 0.026 3.522 -3.153 1.00 0.00 C ATOM 149 O ALA A 538 -0.621 4.363 -2.531 1.00 0.00 O ATOM 150 CB ALA A 538 1.431 1.958 -1.722 1.00 0.00 C ATOM 0 H ALA A 538 1.143 0.650 -3.771 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.680 1.890 -1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.373 2.662 -0.892 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.485 0.941 -1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.322 2.168 -2.314 1.00 0.00 H new ATOM 156 N ALA A 539 0.626 3.744 -4.313 1.00 0.00 N ATOM 157 CA ALA A 539 0.556 5.046 -4.954 1.00 0.00 C ATOM 158 C ALA A 539 -0.911 5.436 -5.149 1.00 0.00 C ATOM 159 O ALA A 539 -1.273 6.601 -4.994 1.00 0.00 O ATOM 160 CB ALA A 539 1.329 5.008 -6.274 1.00 0.00 C ATOM 0 H ALA A 539 1.163 3.044 -4.826 1.00 0.00 H new ATOM 0 HA ALA A 539 1.019 5.807 -4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.276 5.985 -6.755 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.371 4.756 -6.078 1.00 0.00 H new ATOM 0 HB3 ALA A 539 0.891 4.256 -6.931 1.00 0.00 H new ATOM 166 N LEU A 540 -1.715 4.439 -5.486 1.00 0.00 N ATOM 167 CA LEU A 540 -3.134 4.663 -5.703 1.00 0.00 C ATOM 168 C LEU A 540 -3.804 4.997 -4.369 1.00 0.00 C ATOM 169 O LEU A 540 -4.778 5.748 -4.329 1.00 0.00 O ATOM 170 CB LEU A 540 -3.761 3.467 -6.423 1.00 0.00 C ATOM 171 CG LEU A 540 -5.222 3.168 -6.080 1.00 0.00 C ATOM 172 CD1 LEU A 540 -6.081 4.430 -6.192 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.765 2.027 -6.942 1.00 0.00 C ATOM 0 H LEU A 540 -1.411 3.474 -5.614 1.00 0.00 H new ATOM 0 HA LEU A 540 -3.288 5.519 -6.360 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.688 3.636 -7.497 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -3.167 2.581 -6.199 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.269 2.838 -5.042 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -7.115 4.190 -5.943 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.708 5.187 -5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -6.033 4.814 -7.211 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.805 1.835 -6.678 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.703 2.305 -7.994 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.174 1.127 -6.769 1.00 0.00 H new ATOM 185 N ILE A 541 -3.255 4.424 -3.308 1.00 0.00 N ATOM 186 CA ILE A 541 -3.787 4.651 -1.975 1.00 0.00 C ATOM 187 C ILE A 541 -2.977 5.753 -1.288 1.00 0.00 C ATOM 188 O ILE A 541 -3.166 6.020 -0.103 1.00 0.00 O ATOM 189 CB ILE A 541 -3.836 3.341 -1.186 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.742 2.319 -1.876 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.252 3.589 0.265 1.00 0.00 C ATOM 192 CD1 ILE A 541 -4.092 0.934 -1.893 1.00 0.00 C ATOM 0 H ILE A 541 -2.447 3.803 -3.344 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.818 5.000 -2.031 1.00 0.00 H new ATOM 0 HB ILE A 541 -2.832 2.918 -1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.700 2.269 -1.358 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -4.948 2.641 -2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.279 2.641 0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.533 4.256 0.741 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.241 4.047 0.287 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -4.756 0.226 -2.389 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -3.146 0.983 -2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -3.910 0.605 -0.870 1.00 0.00 H new ATOM 204 N MET A 542 -2.091 6.361 -2.063 1.00 0.00 N ATOM 205 CA MET A 542 -1.251 7.428 -1.544 1.00 0.00 C ATOM 206 C MET A 542 -2.089 8.649 -1.162 1.00 0.00 C ATOM 207 O MET A 542 -1.890 9.235 -0.099 1.00 0.00 O ATOM 208 CB MET A 542 -0.221 7.827 -2.603 1.00 0.00 C ATOM 209 CG MET A 542 1.098 8.250 -1.952 1.00 0.00 C ATOM 210 SD MET A 542 2.450 7.318 -2.650 1.00 0.00 S ATOM 211 CE MET A 542 2.323 7.820 -4.359 1.00 0.00 C ATOM 0 H MET A 542 -1.936 6.136 -3.046 1.00 0.00 H new ATOM 0 HA MET A 542 -0.745 7.064 -0.650 1.00 0.00 H new ATOM 0 HB2 MET A 542 -0.045 6.990 -3.278 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.612 8.646 -3.206 1.00 0.00 H new ATOM 0 HG2 MET A 542 1.263 9.316 -2.106 1.00 0.00 H new ATOM 0 HG3 MET A 542 1.050 8.087 -0.875 1.00 0.00 H new ATOM 0 HE1 MET A 542 2.538 6.969 -5.005 1.00 0.00 H new ATOM 0 HE2 MET A 542 1.314 8.181 -4.558 1.00 0.00 H new ATOM 0 HE3 MET A 542 3.039 8.617 -4.558 1.00 0.00 H new ATOM 221 N GLN A 543 -3.010 8.997 -2.049 1.00 0.00 N ATOM 222 CA GLN A 543 -3.879 10.138 -1.817 1.00 0.00 C ATOM 223 C GLN A 543 -4.797 9.872 -0.622 1.00 0.00 C ATOM 224 O GLN A 543 -5.054 10.769 0.179 1.00 0.00 O ATOM 225 CB GLN A 543 -4.693 10.470 -3.070 1.00 0.00 C ATOM 226 CG GLN A 543 -5.203 9.196 -3.746 1.00 0.00 C ATOM 227 CD GLN A 543 -4.448 8.927 -5.049 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.688 7.836 -5.019 1.00 0.00 O flip ATOM 229 NE2 GLN A 543 -4.550 9.662 -6.018 1.00 0.00 N flip ATOM 0 H GLN A 543 -3.173 8.509 -2.930 1.00 0.00 H new ATOM 0 HA GLN A 543 -3.257 11.003 -1.587 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -5.536 11.106 -2.802 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -4.077 11.035 -3.769 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -5.083 8.349 -3.071 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -6.269 9.291 -3.952 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -5.152 10.484 -5.973 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -4.033 9.454 -6.873 1.00 0.00 H new ATOM 238 N VAL A 544 -5.265 8.635 -0.539 1.00 0.00 N ATOM 239 CA VAL A 544 -6.148 8.240 0.545 1.00 0.00 C ATOM 240 C VAL A 544 -5.388 8.319 1.870 1.00 0.00 C ATOM 241 O VAL A 544 -5.972 8.633 2.907 1.00 0.00 O ATOM 242 CB VAL A 544 -6.726 6.851 0.269 1.00 0.00 C ATOM 243 CG1 VAL A 544 -7.894 6.546 1.209 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.151 6.714 -1.195 1.00 0.00 C ATOM 0 H VAL A 544 -5.049 7.893 -1.205 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.996 8.922 0.615 1.00 0.00 H new ATOM 0 HB VAL A 544 -5.942 6.119 0.460 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.286 5.553 0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -7.548 6.581 2.242 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.681 7.287 1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -7.558 5.717 -1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -7.911 7.460 -1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.286 6.867 -1.841 1.00 0.00 H new ATOM 254 N LEU A 545 -4.098 8.030 1.794 1.00 0.00 N ATOM 255 CA LEU A 545 -3.252 8.064 2.975 1.00 0.00 C ATOM 256 C LEU A 545 -3.101 9.512 3.447 1.00 0.00 C ATOM 257 O LEU A 545 -3.982 10.045 4.118 1.00 0.00 O ATOM 258 CB LEU A 545 -1.919 7.364 2.701 1.00 0.00 C ATOM 259 CG LEU A 545 -0.902 7.388 3.843 1.00 0.00 C ATOM 260 CD1 LEU A 545 -1.461 6.699 5.089 1.00 0.00 C ATOM 261 CD2 LEU A 545 0.431 6.780 3.402 1.00 0.00 C ATOM 0 H LEU A 545 -3.617 7.771 0.933 1.00 0.00 H new ATOM 0 HA LEU A 545 -3.715 7.509 3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.123 6.324 2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -1.463 7.825 1.825 1.00 0.00 H new ATOM 0 HG LEU A 545 -0.710 8.428 4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -0.718 6.730 5.886 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -2.365 7.214 5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -1.699 5.661 4.855 1.00 0.00 H new ATOM 0 HD21 LEU A 545 1.137 6.809 4.232 1.00 0.00 H new ATOM 0 HD22 LEU A 545 0.275 5.746 3.094 1.00 0.00 H new ATOM 0 HD23 LEU A 545 0.832 7.351 2.565 1.00 0.00 H new ATOM 273 N GLN A 546 -1.976 10.107 3.077 1.00 0.00 N ATOM 274 CA GLN A 546 -1.698 11.482 3.453 1.00 0.00 C ATOM 275 C GLN A 546 -1.871 12.408 2.248 1.00 0.00 C ATOM 276 O GLN A 546 -2.314 13.546 2.393 1.00 0.00 O ATOM 277 CB GLN A 546 -0.295 11.614 4.049 1.00 0.00 C ATOM 278 CG GLN A 546 0.773 11.555 2.955 1.00 0.00 C ATOM 279 CD GLN A 546 1.041 10.110 2.528 1.00 0.00 C ATOM 280 OE1 GLN A 546 1.332 9.242 3.333 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.928 9.903 1.219 1.00 0.00 N ATOM 0 H GLN A 546 -1.247 9.661 2.521 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.413 11.780 4.220 1.00 0.00 H new ATOM 0 HB2 GLN A 546 -0.214 12.556 4.591 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -0.126 10.815 4.771 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.449 12.138 2.093 1.00 0.00 H new ATOM 0 HG3 GLN A 546 1.696 12.008 3.318 1.00 0.00 H new ATOM 0 HE21 GLN A 546 0.681 10.675 0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 546 1.088 8.972 0.834 1.00 0.00 H new ATOM 290 N LEU A 547 -1.514 11.885 1.084 1.00 0.00 N ATOM 291 CA LEU A 547 -1.624 12.651 -0.146 1.00 0.00 C ATOM 292 C LEU A 547 -0.374 13.517 -0.317 1.00 0.00 C ATOM 293 O LEU A 547 -0.424 14.730 -0.120 1.00 0.00 O ATOM 294 CB LEU A 547 -2.931 13.446 -0.166 1.00 0.00 C ATOM 295 CG LEU A 547 -3.403 13.925 -1.541 1.00 0.00 C ATOM 296 CD1 LEU A 547 -3.967 15.345 -1.462 1.00 0.00 C ATOM 297 CD2 LEU A 547 -2.283 13.810 -2.576 1.00 0.00 C ATOM 0 H LEU A 547 -1.148 10.940 0.967 1.00 0.00 H new ATOM 0 HA LEU A 547 -1.670 11.984 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.716 12.828 0.271 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.814 14.316 0.480 1.00 0.00 H new ATOM 0 HG LEU A 547 -4.213 13.274 -1.870 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -4.295 15.662 -2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -4.814 15.362 -0.776 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -3.194 16.024 -1.102 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -2.645 14.157 -3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -1.436 14.422 -2.265 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -1.969 12.770 -2.658 1.00 0.00 H new ATOM 309 N THR A 548 0.717 12.860 -0.682 1.00 0.00 N ATOM 310 CA THR A 548 1.977 13.554 -0.881 1.00 0.00 C ATOM 311 C THR A 548 2.988 12.637 -1.572 1.00 0.00 C ATOM 312 O THR A 548 3.712 13.068 -2.468 1.00 0.00 O ATOM 313 CB THR A 548 2.454 14.069 0.479 1.00 0.00 C ATOM 314 OG1 THR A 548 1.820 15.339 0.611 1.00 0.00 O ATOM 315 CG2 THR A 548 3.949 14.395 0.490 1.00 0.00 C ATOM 0 H THR A 548 0.754 11.854 -0.845 1.00 0.00 H new ATOM 0 HA THR A 548 1.856 14.410 -1.544 1.00 0.00 H new ATOM 0 HB THR A 548 2.240 13.324 1.245 1.00 0.00 H new ATOM 0 HG1 THR A 548 0.875 15.211 0.836 1.00 0.00 H new ATOM 0 HG21 THR A 548 4.235 14.756 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 548 4.519 13.497 0.253 1.00 0.00 H new ATOM 0 HG23 THR A 548 4.159 15.165 -0.253 1.00 0.00 H new ATOM 323 N ALA A 549 3.006 11.389 -1.128 1.00 0.00 N ATOM 324 CA ALA A 549 3.916 10.407 -1.693 1.00 0.00 C ATOM 325 C ALA A 549 5.253 10.472 -0.952 1.00 0.00 C ATOM 326 O ALA A 549 5.943 9.463 -0.819 1.00 0.00 O ATOM 327 CB ALA A 549 4.069 10.656 -3.195 1.00 0.00 C ATOM 0 H ALA A 549 2.405 11.035 -0.384 1.00 0.00 H new ATOM 0 HA ALA A 549 3.519 9.400 -1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.752 9.919 -3.618 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.096 10.570 -3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.468 11.657 -3.359 1.00 0.00 H new ATOM 333 N ASP A 550 5.579 11.670 -0.489 1.00 0.00 N ATOM 334 CA ASP A 550 6.821 11.881 0.235 1.00 0.00 C ATOM 335 C ASP A 550 6.829 11.006 1.490 1.00 0.00 C ATOM 336 O ASP A 550 7.861 10.441 1.851 1.00 0.00 O ATOM 337 CB ASP A 550 6.962 13.339 0.674 1.00 0.00 C ATOM 338 CG ASP A 550 8.372 13.919 0.548 1.00 0.00 C ATOM 339 OD1 ASP A 550 8.719 14.327 -0.582 1.00 0.00 O ATOM 340 OD2 ASP A 550 9.072 13.942 1.584 1.00 0.00 O ATOM 0 H ASP A 550 5.004 12.505 -0.601 1.00 0.00 H new ATOM 0 HA ASP A 550 7.646 11.623 -0.429 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.280 13.949 0.081 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.643 13.422 1.713 1.00 0.00 H new ATOM 345 N GLN A 551 5.667 10.921 2.121 1.00 0.00 N ATOM 346 CA GLN A 551 5.528 10.125 3.328 1.00 0.00 C ATOM 347 C GLN A 551 5.648 8.635 2.998 1.00 0.00 C ATOM 348 O GLN A 551 6.255 7.876 3.753 1.00 0.00 O ATOM 349 CB GLN A 551 4.203 10.425 4.033 1.00 0.00 C ATOM 350 CG GLN A 551 4.142 11.884 4.487 1.00 0.00 C ATOM 351 CD GLN A 551 3.054 12.085 5.544 1.00 0.00 C ATOM 352 OE1 GLN A 551 2.012 11.270 5.408 1.00 0.00 O flip ATOM 353 NE2 GLN A 551 3.154 12.923 6.424 1.00 0.00 N flip ATOM 0 H GLN A 551 4.813 11.390 1.819 1.00 0.00 H new ATOM 0 HA GLN A 551 6.334 10.392 4.011 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.373 10.215 3.359 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.088 9.767 4.895 1.00 0.00 H new ATOM 0 HG2 GLN A 551 5.108 12.183 4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 551 3.944 12.527 3.630 1.00 0.00 H new ATOM 0 HE21 GLN A 551 3.982 13.517 6.471 1.00 0.00 H new ATOM 0 HE22 GLN A 551 2.410 13.030 7.113 1.00 0.00 H new ATOM 362 N ILE A 552 5.061 8.262 1.871 1.00 0.00 N ATOM 363 CA ILE A 552 5.095 6.877 1.432 1.00 0.00 C ATOM 364 C ILE A 552 6.490 6.551 0.896 1.00 0.00 C ATOM 365 O ILE A 552 6.928 5.403 0.951 1.00 0.00 O ATOM 366 CB ILE A 552 3.972 6.605 0.430 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.624 6.467 1.141 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.292 5.384 -0.435 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.200 5.000 1.231 1.00 0.00 C ATOM 0 H ILE A 552 4.559 8.895 1.248 1.00 0.00 H new ATOM 0 HA ILE A 552 4.911 6.206 2.271 1.00 0.00 H new ATOM 0 HB ILE A 552 3.897 7.462 -0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.692 6.892 2.142 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.865 7.036 0.604 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.477 5.213 -1.139 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.216 5.560 -0.986 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.411 4.508 0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.239 4.930 1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 552 2.110 4.585 0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.949 4.438 1.790 1.00 0.00 H new ATOM 381 N ALA A 553 7.151 7.582 0.388 1.00 0.00 N ATOM 382 CA ALA A 553 8.487 7.419 -0.158 1.00 0.00 C ATOM 383 C ALA A 553 9.423 6.908 0.940 1.00 0.00 C ATOM 384 O ALA A 553 10.383 6.193 0.659 1.00 0.00 O ATOM 385 CB ALA A 553 8.959 8.745 -0.756 1.00 0.00 C ATOM 0 H ALA A 553 6.785 8.533 0.343 1.00 0.00 H new ATOM 0 HA ALA A 553 8.487 6.681 -0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.962 8.623 -1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.277 9.049 -1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.975 9.509 0.021 1.00 0.00 H new ATOM 391 N MET A 554 9.110 7.296 2.168 1.00 0.00 N ATOM 392 CA MET A 554 9.911 6.887 3.309 1.00 0.00 C ATOM 393 C MET A 554 9.602 5.442 3.705 1.00 0.00 C ATOM 394 O MET A 554 10.259 4.880 4.581 1.00 0.00 O ATOM 395 CB MET A 554 9.625 7.813 4.492 1.00 0.00 C ATOM 396 CG MET A 554 10.309 9.169 4.305 1.00 0.00 C ATOM 397 SD MET A 554 11.145 9.644 5.809 1.00 0.00 S ATOM 398 CE MET A 554 12.803 9.107 5.425 1.00 0.00 C ATOM 0 H MET A 554 8.313 7.889 2.397 1.00 0.00 H new ATOM 0 HA MET A 554 10.963 6.951 3.033 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.549 7.955 4.595 1.00 0.00 H new ATOM 0 HB3 MET A 554 9.975 7.349 5.414 1.00 0.00 H new ATOM 0 HG2 MET A 554 11.024 9.115 3.484 1.00 0.00 H new ATOM 0 HG3 MET A 554 9.570 9.924 4.036 1.00 0.00 H new ATOM 0 HE1 MET A 554 13.461 9.330 6.265 1.00 0.00 H new ATOM 0 HE2 MET A 554 12.804 8.033 5.238 1.00 0.00 H new ATOM 0 HE3 MET A 554 13.158 9.630 4.537 1.00 0.00 H new ATOM 408 N LEU A 555 8.602 4.880 3.041 1.00 0.00 N ATOM 409 CA LEU A 555 8.198 3.511 3.313 1.00 0.00 C ATOM 410 C LEU A 555 8.888 2.574 2.321 1.00 0.00 C ATOM 411 O LEU A 555 9.076 2.925 1.157 1.00 0.00 O ATOM 412 CB LEU A 555 6.673 3.393 3.313 1.00 0.00 C ATOM 413 CG LEU A 555 5.946 4.080 4.471 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.651 3.344 4.820 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.866 4.230 5.684 1.00 0.00 C ATOM 0 H LEU A 555 8.060 5.348 2.315 1.00 0.00 H new ATOM 0 HA LEU A 555 8.518 3.210 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.297 3.807 2.377 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.410 2.335 3.322 1.00 0.00 H new ATOM 0 HG LEU A 555 5.668 5.085 4.152 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.154 3.853 5.646 1.00 0.00 H new ATOM 0 HD12 LEU A 555 3.993 3.334 3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.882 2.319 5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 555 6.325 4.721 6.493 1.00 0.00 H new ATOM 0 HD22 LEU A 555 7.196 3.245 6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.733 4.831 5.411 1.00 0.00 H new ATOM 427 N PRO A 556 9.256 1.368 2.830 1.00 0.00 N ATOM 428 CA PRO A 556 9.921 0.377 2.001 1.00 0.00 C ATOM 429 C PRO A 556 8.932 -0.291 1.044 1.00 0.00 C ATOM 430 O PRO A 556 7.728 -0.053 1.125 1.00 0.00 O ATOM 431 CB PRO A 556 10.549 -0.600 2.983 1.00 0.00 C ATOM 432 CG PRO A 556 9.827 -0.385 4.303 1.00 0.00 C ATOM 433 CD PRO A 556 9.050 0.917 4.204 1.00 0.00 C ATOM 0 HA PRO A 556 10.680 0.813 1.352 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.435 -1.628 2.638 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.618 -0.416 3.088 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.153 -1.217 4.509 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.541 -0.342 5.126 1.00 0.00 H new ATOM 0 HD2 PRO A 556 7.992 0.764 4.416 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.416 1.652 4.921 1.00 0.00 H new ATOM 441 N PRO A 557 9.491 -1.134 0.136 1.00 0.00 N ATOM 442 CA PRO A 557 8.671 -1.838 -0.836 1.00 0.00 C ATOM 443 C PRO A 557 7.912 -2.993 -0.180 1.00 0.00 C ATOM 444 O PRO A 557 6.763 -3.262 -0.527 1.00 0.00 O ATOM 445 CB PRO A 557 9.643 -2.300 -1.910 1.00 0.00 C ATOM 446 CG PRO A 557 11.023 -2.246 -1.274 1.00 0.00 C ATOM 447 CD PRO A 557 10.913 -1.440 0.010 1.00 0.00 C ATOM 0 HA PRO A 557 7.894 -1.206 -1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 557 9.406 -3.310 -2.243 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.592 -1.655 -2.787 1.00 0.00 H new ATOM 0 HG2 PRO A 557 11.386 -3.252 -1.063 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.739 -1.785 -1.954 1.00 0.00 H new ATOM 0 HD2 PRO A 557 11.273 -2.010 0.867 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.511 -0.530 -0.041 1.00 0.00 H new ATOM 455 N GLU A 558 8.585 -3.644 0.757 1.00 0.00 N ATOM 456 CA GLU A 558 7.988 -4.763 1.466 1.00 0.00 C ATOM 457 C GLU A 558 6.886 -4.270 2.406 1.00 0.00 C ATOM 458 O GLU A 558 6.197 -5.072 3.034 1.00 0.00 O ATOM 459 CB GLU A 558 9.049 -5.556 2.232 1.00 0.00 C ATOM 460 CG GLU A 558 9.325 -4.923 3.598 1.00 0.00 C ATOM 461 CD GLU A 558 10.358 -5.737 4.380 1.00 0.00 C ATOM 462 OE1 GLU A 558 11.563 -5.524 4.121 1.00 0.00 O ATOM 463 OE2 GLU A 558 9.920 -6.554 5.219 1.00 0.00 O ATOM 0 H GLU A 558 9.538 -3.418 1.042 1.00 0.00 H new ATOM 0 HA GLU A 558 7.539 -5.434 0.733 1.00 0.00 H new ATOM 0 HB2 GLU A 558 8.714 -6.585 2.365 1.00 0.00 H new ATOM 0 HB3 GLU A 558 9.971 -5.593 1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 558 9.686 -3.903 3.464 1.00 0.00 H new ATOM 0 HG3 GLU A 558 8.398 -4.861 4.168 1.00 0.00 H new ATOM 470 N GLN A 559 6.755 -2.954 2.473 1.00 0.00 N ATOM 471 CA GLN A 559 5.749 -2.344 3.326 1.00 0.00 C ATOM 472 C GLN A 559 4.744 -1.558 2.482 1.00 0.00 C ATOM 473 O GLN A 559 3.545 -1.582 2.756 1.00 0.00 O ATOM 474 CB GLN A 559 6.397 -1.448 4.384 1.00 0.00 C ATOM 475 CG GLN A 559 6.798 -2.259 5.617 1.00 0.00 C ATOM 476 CD GLN A 559 6.208 -1.648 6.890 1.00 0.00 C ATOM 477 OE1 GLN A 559 5.685 -0.546 6.896 1.00 0.00 O ATOM 478 NE2 GLN A 559 6.322 -2.424 7.965 1.00 0.00 N ATOM 0 H GLN A 559 7.329 -2.292 1.950 1.00 0.00 H new ATOM 0 HA GLN A 559 5.214 -3.137 3.848 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.276 -0.960 3.963 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.702 -0.659 4.673 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.453 -3.287 5.509 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.885 -2.294 5.696 1.00 0.00 H new ATOM 0 HE21 GLN A 559 6.772 -3.337 7.890 1.00 0.00 H new ATOM 0 HE22 GLN A 559 5.960 -2.106 8.864 1.00 0.00 H new ATOM 487 N ARG A 560 5.269 -0.879 1.473 1.00 0.00 N ATOM 488 CA ARG A 560 4.433 -0.087 0.587 1.00 0.00 C ATOM 489 C ARG A 560 3.145 -0.844 0.256 1.00 0.00 C ATOM 490 O ARG A 560 2.047 -0.339 0.485 1.00 0.00 O ATOM 491 CB ARG A 560 5.168 0.248 -0.712 1.00 0.00 C ATOM 492 CG ARG A 560 4.880 1.685 -1.150 1.00 0.00 C ATOM 493 CD ARG A 560 6.179 2.473 -1.336 1.00 0.00 C ATOM 494 NE ARG A 560 7.194 1.625 -2.000 1.00 0.00 N ATOM 495 CZ ARG A 560 7.218 1.372 -3.316 1.00 0.00 C ATOM 496 NH1 ARG A 560 6.282 1.900 -4.116 1.00 0.00 N ATOM 497 NH2 ARG A 560 8.177 0.591 -3.830 1.00 0.00 N ATOM 0 H ARG A 560 6.264 -0.861 1.249 1.00 0.00 H new ATOM 0 HA ARG A 560 4.191 0.842 1.103 1.00 0.00 H new ATOM 0 HB2 ARG A 560 6.241 0.115 -0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.861 -0.444 -1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 560 4.318 1.678 -2.084 1.00 0.00 H new ATOM 0 HG3 ARG A 560 4.255 2.178 -0.405 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.991 3.365 -1.934 1.00 0.00 H new ATOM 0 HD3 ARG A 560 6.551 2.810 -0.369 1.00 0.00 H new ATOM 0 HE ARG A 560 7.921 1.207 -1.420 1.00 0.00 H new ATOM 0 HH11 ARG A 560 5.552 2.494 -3.723 1.00 0.00 H new ATOM 0 HH12 ARG A 560 6.300 1.708 -5.118 1.00 0.00 H new ATOM 0 HH21 ARG A 560 8.889 0.189 -3.220 1.00 0.00 H new ATOM 0 HH22 ARG A 560 8.196 0.398 -4.831 1.00 0.00 H new ATOM 511 N GLN A 561 3.323 -2.043 -0.278 1.00 0.00 N ATOM 512 CA GLN A 561 2.189 -2.875 -0.644 1.00 0.00 C ATOM 513 C GLN A 561 1.296 -3.121 0.574 1.00 0.00 C ATOM 514 O GLN A 561 0.079 -3.245 0.442 1.00 0.00 O ATOM 515 CB GLN A 561 2.653 -4.197 -1.259 1.00 0.00 C ATOM 516 CG GLN A 561 1.464 -5.114 -1.551 1.00 0.00 C ATOM 517 CD GLN A 561 1.608 -6.449 -0.817 1.00 0.00 C ATOM 518 OE1 GLN A 561 1.568 -6.344 0.508 1.00 0.00 O flip ATOM 519 NE2 GLN A 561 1.746 -7.503 -1.414 1.00 0.00 N flip ATOM 0 H GLN A 561 4.235 -2.459 -0.466 1.00 0.00 H new ATOM 0 HA GLN A 561 1.605 -2.347 -1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.200 -4.001 -2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 561 3.343 -4.696 -0.579 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.539 -4.625 -1.245 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.391 -5.291 -2.624 1.00 0.00 H new ATOM 0 HE21 GLN A 561 1.768 -7.512 -2.434 1.00 0.00 H new ATOM 0 HE22 GLN A 561 1.839 -8.375 -0.894 1.00 0.00 H new ATOM 528 N SER A 562 1.935 -3.184 1.733 1.00 0.00 N ATOM 529 CA SER A 562 1.214 -3.412 2.974 1.00 0.00 C ATOM 530 C SER A 562 -0.033 -2.528 3.025 1.00 0.00 C ATOM 531 O SER A 562 -1.060 -2.929 3.571 1.00 0.00 O ATOM 532 CB SER A 562 2.107 -3.142 4.187 1.00 0.00 C ATOM 533 OG SER A 562 1.693 -3.885 5.331 1.00 0.00 O ATOM 0 H SER A 562 2.944 -3.081 1.839 1.00 0.00 H new ATOM 0 HA SER A 562 0.910 -4.458 3.006 1.00 0.00 H new ATOM 0 HB2 SER A 562 3.138 -3.398 3.942 1.00 0.00 H new ATOM 0 HB3 SER A 562 2.089 -2.077 4.420 1.00 0.00 H new ATOM 0 HG SER A 562 2.289 -3.686 6.083 1.00 0.00 H new ATOM 539 N ILE A 563 0.097 -1.342 2.449 1.00 0.00 N ATOM 540 CA ILE A 563 -1.007 -0.398 2.422 1.00 0.00 C ATOM 541 C ILE A 563 -2.169 -1.002 1.631 1.00 0.00 C ATOM 542 O ILE A 563 -3.329 -0.851 2.012 1.00 0.00 O ATOM 543 CB ILE A 563 -0.540 0.958 1.889 1.00 0.00 C ATOM 544 CG1 ILE A 563 -0.804 2.068 2.909 1.00 0.00 C ATOM 545 CG2 ILE A 563 -1.176 1.263 0.532 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.832 3.439 2.231 1.00 0.00 C ATOM 0 H ILE A 563 0.950 -1.013 1.997 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.371 -0.209 3.432 1.00 0.00 H new ATOM 0 HB ILE A 563 0.538 0.912 1.735 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -1.754 1.887 3.411 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -0.030 2.053 3.676 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -0.827 2.232 0.176 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -0.894 0.491 -0.184 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.261 1.283 0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -1.021 4.210 2.978 1.00 0.00 H new ATOM 0 HD12 ILE A 563 0.128 3.627 1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -1.623 3.458 1.481 1.00 0.00 H new ATOM 558 N LEU A 564 -1.818 -1.673 0.544 1.00 0.00 N ATOM 559 CA LEU A 564 -2.818 -2.301 -0.303 1.00 0.00 C ATOM 560 C LEU A 564 -3.603 -3.327 0.515 1.00 0.00 C ATOM 561 O LEU A 564 -4.808 -3.488 0.325 1.00 0.00 O ATOM 562 CB LEU A 564 -2.166 -2.884 -1.559 1.00 0.00 C ATOM 563 CG LEU A 564 -2.973 -3.954 -2.298 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.414 -4.188 -3.703 1.00 0.00 C ATOM 565 CD2 LEU A 564 -3.041 -5.248 -1.485 1.00 0.00 C ATOM 0 H LEU A 564 -0.855 -1.796 0.230 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.535 -1.561 -0.658 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -1.963 -2.067 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.203 -3.312 -1.280 1.00 0.00 H new ATOM 0 HG LEU A 564 -3.995 -3.593 -2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.005 -4.953 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -2.460 -3.260 -4.272 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.378 -4.519 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.620 -5.992 -2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -2.032 -5.625 -1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.519 -5.050 -0.526 1.00 0.00 H new ATOM 577 N ILE A 565 -2.889 -3.995 1.409 1.00 0.00 N ATOM 578 CA ILE A 565 -3.503 -5.002 2.257 1.00 0.00 C ATOM 579 C ILE A 565 -4.396 -4.315 3.293 1.00 0.00 C ATOM 580 O ILE A 565 -5.523 -4.747 3.531 1.00 0.00 O ATOM 581 CB ILE A 565 -2.436 -5.910 2.872 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.436 -6.376 1.811 1.00 0.00 C ATOM 583 CG2 ILE A 565 -3.076 -7.085 3.613 1.00 0.00 C ATOM 584 CD1 ILE A 565 -2.127 -7.228 0.744 1.00 0.00 C ATOM 0 H ILE A 565 -1.890 -3.858 1.564 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.143 -5.657 1.666 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.878 -5.332 3.609 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -0.967 -5.511 1.343 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -0.641 -6.953 2.284 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.295 -7.714 4.040 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.715 -6.707 4.411 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.674 -7.672 2.916 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -1.395 -7.546 0.002 1.00 0.00 H new ATOM 0 HD12 ILE A 565 -2.574 -8.105 1.212 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -2.905 -6.640 0.257 1.00 0.00 H new ATOM 596 N LEU A 566 -3.859 -3.255 3.880 1.00 0.00 N ATOM 597 CA LEU A 566 -4.593 -2.504 4.884 1.00 0.00 C ATOM 598 C LEU A 566 -5.814 -1.851 4.234 1.00 0.00 C ATOM 599 O LEU A 566 -6.914 -1.902 4.782 1.00 0.00 O ATOM 600 CB LEU A 566 -3.668 -1.511 5.592 1.00 0.00 C ATOM 601 CG LEU A 566 -3.974 -1.245 7.067 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.918 -1.886 7.970 1.00 0.00 C ATOM 603 CD2 LEU A 566 -4.122 0.255 7.334 1.00 0.00 C ATOM 0 H LEU A 566 -2.925 -2.899 3.679 1.00 0.00 H new ATOM 0 HA LEU A 566 -4.964 -3.170 5.663 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.645 -1.879 5.514 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -3.707 -0.563 5.056 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.929 -1.711 7.307 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -3.159 -1.682 9.013 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.904 -2.963 7.805 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.938 -1.470 7.736 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.339 0.417 8.390 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -3.195 0.764 7.072 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -4.938 0.653 6.731 1.00 0.00 H new ATOM 615 N LYS A 567 -5.580 -1.253 3.076 1.00 0.00 N ATOM 616 CA LYS A 567 -6.648 -0.591 2.346 1.00 0.00 C ATOM 617 C LYS A 567 -7.614 -1.644 1.799 1.00 0.00 C ATOM 618 O LYS A 567 -8.825 -1.428 1.777 1.00 0.00 O ATOM 619 CB LYS A 567 -6.070 0.331 1.270 1.00 0.00 C ATOM 620 CG LYS A 567 -6.679 1.731 1.363 1.00 0.00 C ATOM 621 CD LYS A 567 -6.198 2.456 2.621 1.00 0.00 C ATOM 622 CE LYS A 567 -6.767 3.875 2.688 1.00 0.00 C ATOM 623 NZ LYS A 567 -8.197 3.843 3.069 1.00 0.00 N ATOM 0 H LYS A 567 -4.666 -1.213 2.625 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.222 0.054 3.011 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -4.988 0.393 1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.264 -0.089 0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.407 2.309 0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -7.767 1.658 1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -6.502 1.897 3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -5.109 2.496 2.628 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -6.205 4.465 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -6.653 4.365 1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -8.572 4.813 3.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -8.729 3.283 2.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -8.296 3.410 4.009 1.00 0.00 H new ATOM 637 N GLU A 568 -7.043 -2.760 1.371 1.00 0.00 N ATOM 638 CA GLU A 568 -7.840 -3.846 0.826 1.00 0.00 C ATOM 639 C GLU A 568 -8.799 -4.386 1.888 1.00 0.00 C ATOM 640 O GLU A 568 -9.936 -4.740 1.581 1.00 0.00 O ATOM 641 CB GLU A 568 -6.945 -4.960 0.278 1.00 0.00 C ATOM 642 CG GLU A 568 -7.736 -6.256 0.091 1.00 0.00 C ATOM 643 CD GLU A 568 -7.433 -6.892 -1.268 1.00 0.00 C ATOM 644 OE1 GLU A 568 -8.036 -6.428 -2.259 1.00 0.00 O ATOM 645 OE2 GLU A 568 -6.604 -7.828 -1.284 1.00 0.00 O ATOM 0 H GLU A 568 -6.038 -2.936 1.390 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.430 -3.457 -0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -6.516 -4.651 -0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -6.113 -5.133 0.961 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -7.487 -6.957 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -8.803 -6.050 0.170 1.00 0.00 H new ATOM 652 N GLN A 569 -8.305 -4.434 3.117 1.00 0.00 N ATOM 653 CA GLN A 569 -9.104 -4.925 4.226 1.00 0.00 C ATOM 654 C GLN A 569 -10.340 -4.044 4.421 1.00 0.00 C ATOM 655 O GLN A 569 -11.424 -4.546 4.714 1.00 0.00 O ATOM 656 CB GLN A 569 -8.275 -4.997 5.510 1.00 0.00 C ATOM 657 CG GLN A 569 -7.583 -6.355 5.640 1.00 0.00 C ATOM 658 CD GLN A 569 -6.537 -6.333 6.757 1.00 0.00 C ATOM 659 OE1 GLN A 569 -6.676 -5.652 7.760 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.484 -7.113 6.527 1.00 0.00 N ATOM 0 H GLN A 569 -7.361 -4.141 3.369 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.436 -5.936 3.989 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.528 -4.203 5.510 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -8.919 -4.829 6.373 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.325 -7.127 5.847 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -7.106 -6.616 4.695 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.431 -7.657 5.666 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -4.730 -7.167 7.212 1.00 0.00 H new ATOM 669 N ILE A 570 -10.135 -2.746 4.251 1.00 0.00 N ATOM 670 CA ILE A 570 -11.219 -1.791 4.404 1.00 0.00 C ATOM 671 C ILE A 570 -12.280 -2.054 3.333 1.00 0.00 C ATOM 672 O ILE A 570 -13.476 -1.949 3.600 1.00 0.00 O ATOM 673 CB ILE A 570 -10.678 -0.360 4.395 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.748 -0.118 5.585 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.819 0.658 4.343 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.729 0.980 5.271 1.00 0.00 C ATOM 0 H ILE A 570 -9.234 -2.333 4.009 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.704 -1.918 5.372 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.085 -0.225 3.490 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -10.335 0.165 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -9.227 -1.041 5.837 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.406 1.667 4.338 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.406 0.501 3.438 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.459 0.532 5.216 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -8.080 1.132 6.134 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.127 0.683 4.412 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -9.253 1.908 5.043 1.00 0.00 H new ATOM 688 N GLN A 571 -11.804 -2.390 2.143 1.00 0.00 N ATOM 689 CA GLN A 571 -12.696 -2.669 1.031 1.00 0.00 C ATOM 690 C GLN A 571 -13.575 -3.881 1.347 1.00 0.00 C ATOM 691 O GLN A 571 -14.739 -3.928 0.952 1.00 0.00 O ATOM 692 CB GLN A 571 -11.909 -2.884 -0.263 1.00 0.00 C ATOM 693 CG GLN A 571 -11.757 -1.573 -1.036 1.00 0.00 C ATOM 694 CD GLN A 571 -10.294 -1.125 -1.073 1.00 0.00 C ATOM 695 OE1 GLN A 571 -10.018 -0.113 -0.256 1.00 0.00 O flip ATOM 696 NE2 GLN A 571 -9.471 -1.663 -1.795 1.00 0.00 N flip ATOM 0 H GLN A 571 -10.811 -2.475 1.925 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.343 -1.804 0.884 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -10.924 -3.290 -0.031 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -12.419 -3.620 -0.885 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -12.128 -1.701 -2.053 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -12.367 -0.799 -0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -9.750 -2.436 -2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -8.504 -1.340 -1.795 1.00 0.00 H new ATOM 705 N LYS A 572 -12.984 -4.832 2.055 1.00 0.00 N ATOM 706 CA LYS A 572 -13.698 -6.041 2.428 1.00 0.00 C ATOM 707 C LYS A 572 -12.899 -6.792 3.495 1.00 0.00 C ATOM 708 O LYS A 572 -11.689 -6.971 3.359 1.00 0.00 O ATOM 709 CB LYS A 572 -14.011 -6.882 1.189 1.00 0.00 C ATOM 710 CG LYS A 572 -12.810 -6.933 0.243 1.00 0.00 C ATOM 711 CD LYS A 572 -12.750 -8.272 -0.496 1.00 0.00 C ATOM 712 CE LYS A 572 -11.951 -8.146 -1.795 1.00 0.00 C ATOM 713 NZ LYS A 572 -12.486 -9.066 -2.823 1.00 0.00 N ATOM 0 H LYS A 572 -12.018 -4.790 2.380 1.00 0.00 H new ATOM 0 HA LYS A 572 -14.663 -5.792 2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -14.284 -7.893 1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -14.871 -6.462 0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -12.876 -6.118 -0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -11.890 -6.784 0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -12.292 -9.025 0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -13.761 -8.614 -0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -11.996 -7.119 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -10.901 -8.372 -1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -11.933 -8.968 -3.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -12.421 -10.046 -2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -13.481 -8.832 -3.014 1.00 0.00 H new